PubChemLite - 168152-71-4 (C22H19N11)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=NC2=NC=NN12)N=[N+]=[N-])CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C22H19N11/c1-2-5-19-18(20(27-30-23)26-22-24-13-25-33(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-28-31-32-29-21/h3-4,6-11,13H,2,5,12H2,1H3,(H,28,29,31,32)

InChIKey

MOQMXJIXZFAHMO-UHFFFAOYSA-N

Compound name

5-azido-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	438.18978	200.3
[M+Na]+	460.17172	208.8
[M-H]-	436.17522	207.3
[M+NH4]+	455.21632	202.3
[M+K]+	476.14566	194.2
[M+H-H2O]+	420.17976	189.4
[M+HCOO]-	482.18070	220.5
[M+CH3COO]-	496.19635	230.3
[M+Na-2H]-	458.15717	209.1
[M]+	437.18195	199.7
[M]-	437.18305	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18978

200.3

[M+Na]+

460.17172

208.8

[M-H]-

436.17522

207.3

[M+NH4]+

455.21632

202.3

[M+K]+

476.14566

194.2

[M+H-H2O]+

420.17976

189.4

[M+HCOO]-

482.18070

220.5

[M+CH3COO]-

496.19635

230.3

[M+Na-2H]-

458.15717

209.1

[M]+

437.18195

199.7

[M]-

437.18305

199.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

168152-71-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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